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在甲醇水混合溶剂中,以α-吡啶甲酸为配体与氢氧化铜合成了标题配合物[Cu(C_6H_4NO_2)2]_n·2nH_2O。配合物(C_(12)H_(12)CuN_2O_6,分子量为343.79),晶体属三斜晶系,空间群P_1,晶胞参数:a=0.51239(9)nm,b=0.76278(13)nm,c=0.92161(16)nm,α=74.921(3),β=84.404(3)°,γ=413(2),V=329.62(10)nm~3,Dc=1.732 cm~3,Z=1,F(000)=175,μ=1.69mm~(-1)。最终偏离因子R_1=0.0265,wR_2=0.0711。晶体结构表明:铜原子与2个α-吡啶甲酸4个氧原子,2个氮原子配位,形成六配位的变形四面体结构。本文对该配合物进行了量子化学计算。
The title complex [Cu (C_6H_4NO_2) 2] _n · 2nH_2O was synthesized from α-picolinic acid and copper hydroxide in methanol-water mixed solvent. (C_ (12) H_ (12) CuN_2O_6) with a molecular weight of 343.79. The crystal belongs to triclinic system with space group P_1. The unit cell parameters are a = 0.51239 (9) nm and b = 0.76278 = 0.92161 (16) nm, α = 74.921 (3), β = 84.404 (3) °, γ = 413 (2), V = 329.62 (10) nm ~ 3, Dc = 1.732 cm -3, Z = F (000) = 175, μ = 1.69mm -1. The final deviation factor R_1 = 0.0265, wR_2 = 0.0711. The crystal structure shows that copper atoms coordinate with 4 oxygen atoms and 2 nitrogen atoms of 2 α-picolinic acid to form a hexacoordinated deformed tetrahedron structure. In this paper, quantum chemistry calculation of the complex.